Basic information
- CAS
6320-03-2- Standard SMILES
Sc1ccccc1Cl- InChIKey
PWOBDMNCYMQTCE-UHFFFAOYSA-N- Molecular formula
- C6H5ClS
- Average molar mass
- 144.62 g/mol
- Monoisotopic mass
- 143.98004884
Names & identifiers
- Preferred name
- o-Chlorothiophenol
- IUPAC
- 2-chlorobenzenethiol
- English name
- 2-CHLOROTHIOPHENOL
- Molecular formula
- C6H5ClS
- Molecular weight
- 144.62
Names & synonyms
2-Chlorothiophenol2-Chlorobenzenethiolo-Chlorothiophenolo-ChlorobenzenethiolBenzenethiol, 2-chloro-2-chlorobenzene-1-thiolDTXSID2057788YR1EP0V0MAUNII-YR1EP0V0MANSC-32019(2-CHLOROPHENYL)THIOLDTXCID3031577
Show more names
2-chlorothiphenol2-chloro-benzenethio2-Chloro ThiophenoleBenzenethiol,2-chloro-2-Chlorothiophenol 98%ORTHO-CHLOROTHIOPHENOL
EINECS 228-667-5NSC 32019RefChem:167166PWOBDMNCYMQTCE-UHFFFAOYSA-N6320-03-21-Chloro-2-mercaptobenzeneo-ChloromercaptobenzeneBenzenethiol, o-chloro-
Database identifiers
- CAS
6320-03-2- PubChem CID
- 80599
- DTXSID
DTXSID2057788- ChEMBL
CHEMBL3560357- UNII
- YR1EP0V0MA
- EC Number
- 228-667-5
- Nikkaji
- J206.913J
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 74.9
Experimental & physicochemical properties
SpringerMaterials PropertiesDiamagnetic susceptibility
LogP2.27
Physicochemical properties
- Boiling point
- 205 · 205-206 °C260 mm Hg(lit.)
- Density
- 1.275 g/mL · 1.275 g/mL at 25 °C(lit.)
- vapor pressure
- 64.47 Pa · 64.47Pa at 20℃
- refractive index
- 20 · n20/D 1.6029(lit.)
- Flash point
- 191 °F · 191 °F
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- form
- Liquid
- pka
- 5.9 · 5.90±0.43(Predicted)
- Specific Gravity
- 1.275 · 1.275
- color
- Clear slightly yellow
- Water Solubility
- 2.4 g/L · 2.4g/L at 20℃
- Sensitive
- Stench/Lachrymatory
- BRN
- 1209665 · 1209665
- InChI
- 1S/C6H5ClS/c7-5-3-1-2-4-6(5)8/h1-4,8H
- InChIKey
- PWOBDMNCYMQTCE-UHFFFAOYSA-N
- SMILES
- Sc1ccccc1Cl
- LogP
- 1.96 at · 1.96 at 20℃
- CAS DataBase Reference
- 6320 · 6320-03-2(CAS DataBase Reference)
- FDA UNII
- 1 EP0V0MA · YR1EP0V0MA
- NIST Chemistry Reference
- 2 · Benzenethiol, 2-chloro-(6320-03-2)
- EPA Substance Registry System
- 2 · Benzenethiol, 2-chloro- (6320-03-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 280 · P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- Hazard Codes
- C
- Risk Statements
- 34 · 34-36/37-20/21/22
- Safety Statements
- 26 · 26-36/37/39-45-27
- RIDADR
- 3265 · UN 3265 8/PG 2
- WGK Germany
- 3 · 3
- F
- 9 · 9-13-23-19
- Hazard Note
- Corrosive/Lachrymatory/Stench
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29309090 · 29309090
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 B · Skin Corr. 1B
- REACH Registrations
- Active
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 102 reports by companies from 7 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Status: Active Update: 29-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19401
Benzenethiol, 2-chloro-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- F
- 9-13-23-19
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3265 8/PG 2
- hs_code
- 29309090
- risk_code
- 34-36/37-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- hazard_note
- Corrosive/Lachrymatory/Stench
- safety_code
- 26-36/37/39-45-27
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H314
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- REACH Registrations
- Active
- Hazard Classifications
- Skin Corr. 1B
- Precautionary statements
- P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenethiol, 2-chloro-: ACTIVE
Applications
Uses2-Chlorothiophenol has been used in the synthesis of bis (2-chlorophenyl) analog of aromatic disulfide.
General Description2-Chlorothiophenol undergoes multi-component condensation reaction with chloroacetyl chloride and primary aliphatic amines via Smile rearrrangement.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
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Related reactions
102 records
Compound notes
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